Table 1.

Docking table with bonding characterization and binding energies in kcal/mol with 14 active compounds involved in five therapeutic targets.

No.	Name	Structure	Glide G-score	MM-GBSA dG bind (kcal/mol)	Bonding interaction	Bond type	Binding protein
4	Polydatin		−8.846	−44.64	ASP A 158, GLU A 62, GLU B 360, ASN A 145, SER A 144	H-acc	MAPK1 (PDB ID: 5ax3 native ligand G-score: −8.713)
					TYR A 27, GLN A 45	H-don
					LYS A 45	Pi-cation
5	Resveratrol		−7.539	−37.18	GLN B 192, SER B 530	H-acc	PTGS2 (PDB ID: 5kir native ligand G-score: −9.800)
					HIE B 90	H-don
					TRP B 387	Pi-pi stacking
10	Rutin		−7.320	−53.30	SER A 68	H-acc	LCN2 (PDB ID: 1x89 native ligand G-score: −7.190)
					ARG A 81	H-don
					TYR A 106	Pi-pi stacking
					LYS A 125	Pi-cation
11	Kaempferol		−7.734	−47.73	ALA B 191, GLY B 233	H-acc	MMP9 (PDB ID: 5ue4 native ligand G-score: −8.661)
					HIS B 230	H-don
					PHE B 110	Pi-pi stacking
12	Dihydrokaempferol		−8.167	−32.82	GLU A 62, ASP A 158, GLU A 24, MET A 99	H-acc	MAPK1
					GLN A 96	H-don
					LYS A 45	Pi-cation
17	Quercetin		−8.367	−38.06	ASP A 158, GLU B 360, GLU A 62	H-acc	MAPK1
					GLN A 96	H-don
					LYS A 45	Pi-cation
18	Isorhamnetin		−9.757	−51.06	SER B 530, GLN B 192	H-acc	PTGS2
					PHE B 518, TYR B 385	H-don
21	Piceatannol		−8.673	−40.61	GLU B 360, GLU A 62, ASP A 158,	H-acc	MAPK1
					GLN A 96	H-don
					LYS A 45	Pi-cation
30	Oxyresveratrol		−9.241	−56.71	ALA B 191, HIS B 230, GLY B 233	H-acc	MMP9
					PHE B 110, TYR B 179	Pi-pi stacking
44	Moracin M		−9.326	−37.01	GLU A 62, GLU B 360, MET A 99	H-acc	MAPK1
					GLN A 96	H-don
48	Dihydroquercetin		−7.020	−41.83	TYR D 151	H-acc	TNF (PDB ID: 2az5 native ligand G-score: −7.879)
					TYR D 59	Pi-pi stacking
58	Kaempferide		−7.962	−47.23	GLY B 233, ALA B 191	H-acc	MMP9
					HIS B 230	H-don
					PHE B 110	Pi-pi stacking
60	Gramine		−7.452	−30.51	GLY A 121	H-acc	TNF
62	Dihydrokaempferide		−7.638	−38.65	GLN B 192	H-acc	PTGS2
					TYR B 385	H-don

MM-GBSA dG bind: the binding energy of the receptor and ligand as calculated by the prime energy, a molecular mechanics + implicit solvent energy. Function (kcal/mol) = prime energy (optimized complex) − prime energy (optimized free ligand) − prime energy (optimized free receptor).